Re: AMBER: distance restraints between two centers of mass

From: Fabien Cailliez <>
Date: Thu, 26 May 2005 11:01:08 +0200

Dear Javier,

I think you should put nmropt=1.
In your input file, you have nmropt=0, so the distance restraint is not
used (see page 94
of the amber8 manual).

Good luck,


> Hi amber users,
>I'd like to run a minimization using distance restraints. My idea is to fix
>the distance between two centers of mass and then to run the minimization.
>I've defined the two centers of mass and the minimization runs but it doesn
>t work correctly. I check the structure of the system and I can see that the
>minimization run without taking into account the distance restraints.
>Next, I'll show you the files I've created for that minimization:
> imin=1, nmropt=0,
> ntx=1, irest=0, ntrx=1,
> ntb=1, igb=0, nsnb=25,
> ipol=0, gbsa=0,
> dielc=1.0, cut=8.0, intdiel=1.0,
> scnb=2.0, scee=1.2,
> ibelly=0, ntr=0,
> maxcyc=150
> &end
> &wt type='END' &end
>grnam1(1)='C02', grnam1(2)='C05', grnam1(3)='C02', grnam1(4)='C05',
>grnam1(5)='O2', grnam1(6)='O2',
>grnam2(1)='NP3', grnam2(2)='C06', grnam2(3)='C13', grnam2(4)='NP6',
>The distance I want to fix is 10 A.
>I accept any suggestion.
>Thanks in advance
>The AMBER Mail Reflector
>To post, send mail to
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Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail :
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
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Received on Thu May 26 2005 - 10:53:00 PDT
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